ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

285

Analogs

1869701

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Popular Name: Exaprolol Exaprolol

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	-2.08	-39.72	3	3	1	46	292.443	7	↓ MOL2 SDF SMILES Flexibase

289

Analogs

1999545
52248868
52249281
52249282
52251155

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Popular Name: USAN) USAN)

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	-0.08	-51.3	1	3	-1	60	261.341	4	↓ MOL2 SDF SMILES Flexibase

291

Analogs

2008383

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Popular Name: WHR-539 WHR-539

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	0.94	-43.9	0	2	-1	40	286.178	3	↓ MOL2 SDF SMILES Flexibase

501

Analogs

4213855
13646170
13646172
38418475

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	2.04	-47.65	0	2	-1	40	245.342	3	↓ MOL2 SDF SMILES Flexibase

853

Analogs

2200
3051
488880
488881
1849532

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Popular Name: Tramadol Tramadol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.59	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	14	0.58	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5300	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7600	0.38	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	790	0.45	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.42	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.40	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	3600	0.40	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1100	0.44	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1900	0.42	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	3100	0.41	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	4300	0.40	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	9.4	0.59	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	14	0.58	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	790	0.45	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	9.4	0.59	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	14	0.58	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	1600	0.43	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2400	0.41	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	3861	0.40	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1493	0.43	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2000	0.42	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	6.41	-36.54	2	3	1	34	264.389	4	↓ MOL2 SDF SMILES Flexibase

6728682

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.14	-8.64	1	2	0	29	245.366	3	↓ MOL2 SDF SMILES Flexibase

6728683

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.13	-8.66	1	2	0	29	245.366	3	↓ MOL2 SDF SMILES Flexibase

61703152

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	5.11	-3.51	1	2	0	29	260.255	3	↓ MOL2 SDF SMILES Flexibase

61703153

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	5.71	-3.46	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703154

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	5.92	-3.2	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703155

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	5.92	-3.21	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703156

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	5.71	-3.44	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703157

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	5.7	-3.44	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703158

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	5.22	-3.5	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703159

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	5.6	-3.27	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703160

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	5.6	-3.26	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703161

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	5.22	-2.64	1	2	0	29	274.282	3	↓ MOL2 SDF SMILES Flexibase

61703217

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	6.11	-42.89	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	5.85	-2.37	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703218

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	6.06	-41.72	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	6.28	-1.91	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703219

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	6.06	-45.16	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	6.26	-1.92	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703220

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	6.11	-42.91	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	5.91	-1.96	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703221

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	6.12	-42.89	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	5.91	-2	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703224

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	5.51	-42.15	3	2	1	37	260.279	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	5.32	-1.99	2	2	0	35	259.271	3	↓ MOL2 SDF SMILES Flexibase

61703225

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	5.68	-42.43	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	5.48	-2.29	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703226

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	6	-40.88	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	5.77	-2.23	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703227

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	6	-40.93	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	5.8	-1.8	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703228

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	5.68	-45.66	3	2	1	37	274.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	5.5	-2.08	2	2	0	35	273.298	3	↓ MOL2 SDF SMILES Flexibase

61703774

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	5.23	-2.9	1	2	0	29	260.255	3	↓ MOL2 SDF SMILES Flexibase

61703775

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	4.76	-4.22	1	2	0	29	260.255	3	↓ MOL2 SDF SMILES Flexibase

61703776

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	4.76	-4.21	1	2	0	29	260.255	3	↓ MOL2 SDF SMILES Flexibase

61703777

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	5.23	-2.9	1	2	0	29	260.255	3	↓ MOL2 SDF SMILES Flexibase

61703795

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	5.7	-40.73	3	2	1	37	260.279	3	↓ MOL2 SDF SMILES Flexibase

61703796

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	5.28	-43.08	3	2	1	37	260.279	3	↓ MOL2 SDF SMILES Flexibase

61703797

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	5.28	-43.09	3	2	1	37	260.279	3	↓ MOL2 SDF SMILES Flexibase

61703798

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	5.7	-40.72	3	2	1	37	260.279	3	↓ MOL2 SDF SMILES Flexibase

61703816

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	7.47	-38.03	2	2	1	26	274.306	4	↓ MOL2 SDF SMILES Flexibase

61703817

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	7	-37.95	2	2	1	26	274.306	4	↓ MOL2 SDF SMILES Flexibase

61703818

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	7	-37.96	2	2	1	26	274.306	4	↓ MOL2 SDF SMILES Flexibase

61703819

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	7.46	-38.02	2	2	1	26	274.306	4	↓ MOL2 SDF SMILES Flexibase

61703821

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	8.29	-36.5	2	2	1	26	288.333	5	↓ MOL2 SDF SMILES Flexibase

61703822

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	7.83	-36.91	2	2	1	26	288.333	5	↓ MOL2 SDF SMILES Flexibase

61703823

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	7.83	-36.9	2	2	1	26	288.333	5	↓ MOL2 SDF SMILES Flexibase

61703824

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	8.29	-36.49	2	2	1	26	288.333	5	↓ MOL2 SDF SMILES Flexibase

44830215

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44830218

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	7.03	-46.92	1	3	-1	60	233.287	3	↓ MOL2 SDF SMILES Flexibase

44830218

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44830215

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	7.03	-46.96	1	3	-1	60	233.287	3	↓ MOL2 SDF SMILES Flexibase

62029630

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	7.61	-121.43	4	3	2	41	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	7.23	-36.48	3	3	1	40	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.78	-48.75	3	3	1	40	291.459	7	↓ MOL2 SDF SMILES Flexibase

62029631

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	7.73	-116.24	4	3	2	41	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	7.35	-37.12	3	3	1	40	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.18	-51.49	3	3	1	40	291.459	7	↓ MOL2 SDF SMILES Flexibase

62030019

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	5.62	-46.12	3	3	1	40	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.03	-35.78	3	3	1	40	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.38	-130.14	4	3	2	41	292.467	7	↓ MOL2 SDF SMILES Flexibase

62030524

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	7.25	-38.93	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.3	-37.72	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	9.19	-121.48	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

62030526

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	6.82	-39.05	2	3	1	29	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.58	-34.31	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	8.7	-122.6	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 220
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=220&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "220"        

    });
</script>

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